ethane;2-sulfoacetic acid

C4H10O5S — CID 87201731

IUPACethane;2-sulfoacetic acid
SMILESCC.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C2H4O5S.C2H6/c3-2(4)1-8(5,6)7;1-2/h1H2,(H,3,4)(H,5,6,7);1-2H3
InChIKeyQNPUGSVJSJOREW-UHFFFAOYSA-N
MW170.19 g/mol
LogP-0.01
Rot. Bonds2

About ethane;2-sulfoacetic acid

ethane;2-sulfoacetic acid (PubChem CID 87201731) has the molecular formula C4H10O5S and a molecular weight of 170.19 g/mol. Its IUPAC name is ethane;2-sulfoacetic acid.

Molecular Properties

Compound Nameethane;2-sulfoacetic acid
PubChem CID87201731
Molecular FormulaC4H10O5S
Molecular Weight170.19 g/mol
Exact Mass170.02
IUPAC Nameethane;2-sulfoacetic acid
SMILESCC.O=C(O)CS(=O)(=O)O
InChIInChI=1S/C2H4O5S.C2H6/c3-2(4)1-8(5,6)7;1-2/h1H2,(H,3,4)(H,5,6,7);1-2H3
InChIKeyQNPUGSVJSJOREW-UHFFFAOYSA-N
XLogP-0.01
TPSA91.67 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.19
LogP ≤ 5-0.01
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Related Compounds

azane;2-sulfoacetic acid
CID 131882326
disodium;hydride;2-sulfoacetic acid
CID 173199775
dodecane;2-sulfoacetic acid
CID 160755350
formaldehyde;phenol;2-sulfoacetic acid
CID 174595329
propan-2-yl prop-2-enoate;2-sulfoacetic acid
CID 175284607
2-hydroxysulfonothioylacetic acid
CID 88834268
disodium;dodecanal;hydride;2-sulfoacetic acid
CID 174879580
CID 87367407
CID 87367407
2,3-dioxobutane-1-sulfonic acid
CID 175261536
3-methyl-2-oxobutane-1-sulfonic acid;bis(4-methyl-3-oxopentanoic acid)
CID 157461976
2-[dihydroxy(methylamino)-λ4-sulfanyl]acetic acid
CID 144966029
2-(bromo-ethyl-methyl-λ4-sulfanyl)acetic acid
CID 162394527

Frequently Asked Questions

What is the IUPAC name of ethane;2-sulfoacetic acid?
The IUPAC name of ethane;2-sulfoacetic acid (CID 87201731) is ethane;2-sulfoacetic acid.
What is the SMILES notation for ethane;2-sulfoacetic acid?
The canonical SMILES for ethane;2-sulfoacetic acid is CC.O=C(O)CS(=O)(=O)O.
What is the InChIKey of ethane;2-sulfoacetic acid?
The InChIKey is QNPUGSVJSJOREW-UHFFFAOYSA-N. The full InChI is InChI=1S/C2H4O5S.C2H6/c3-2(4)1-8(5,6)7;1-2/h1H2,(H,3,4)(H,5,6,7);1-2H3.
What are the key properties of ethane;2-sulfoacetic acid?
ethane;2-sulfoacetic acid has a molecular weight of 170.19 g/mol, XLogP of -0.01, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-sulfoacetic acid is sourced from PubChem (CID 87201731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).